LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2287627534 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_716623333967_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 44984.229 44984.229 6705.8612 6705.8612 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.90782 271.90782 45234.422 45234.422 3918.1321 3918.1321 Loop time of 720.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.120 ns/day, 200.262 hours/ns, 1.387 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.02 | 719.02 | 719.02 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34646 | 0.34646 | 0.34646 | 0.0 | 0.05 Output | 0.00033905 | 0.00033905 | 0.00033905 | 0.0 | 0.00 Modify | 1.4031 | 1.4031 | 1.4031 | 0.0 | 0.19 Other | | 0.1762 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.90782 271.90782 45234.422 45234.422 3918.1321 3918.1321 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43857 265.43857 45241.704 45241.704 1539.1994 1539.1994 Loop time of 748.464 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 207.907 hours/ns, 1.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 746.48 | 746.48 | 746.48 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35252 | 0.35252 | 0.35252 | 0.0 | 0.05 Output | 0.00027964 | 0.00027964 | 0.00027964 | 0.0 | 0.00 Modify | 1.45 | 1.45 | 1.45 | 0.0 | 0.19 Other | | 0.1806 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519912 Ave neighs/atom = 189.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43857 265.43857 45241.704 45241.704 1539.1994 1539.1994 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21446 273.21446 45257.739 45257.739 501.13732 501.13732 Loop time of 748.714 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 207.976 hours/ns, 1.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 746.73 | 746.73 | 746.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35227 | 0.35227 | 0.35227 | 0.0 | 0.05 Output | 0.0003293 | 0.0003293 | 0.0003293 | 0.0 | 0.00 Modify | 1.4522 | 1.4522 | 1.4522 | 0.0 | 0.19 Other | | 0.1811 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... . update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58345.617 -58345.617 -58648.989 -58648.989 293.41089 293.41089 45293.881 45293.881 -1006.3922 -1006.3922 4000 -58348.227 -58348.227 -58652.772 -58652.772 294.54503 294.54503 45280.908 45280.908 -5.3462278 -5.3462278 Loop time of 748.053 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 207.793 hours/ns, 1.337 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 746.05 | 746.05 | 746.05 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3537 | 0.3537 | 0.3537 | 0.0 | 0.05 Output | 0.00026909 | 0.00026909 | 0.00026909 | 0.0 | 0.00 Modify | 1.4667 | 1.4667 | 1.4667 | 0.0 | 0.20 Other | | 0.1822 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519884 Ave neighs/atom = 189.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58348.227 -58348.227 -58652.772 -58652.772 294.54503 294.54503 45280.908 45280.908 -5.3462278 -5.3462278 5000 -58353.054 -58353.054 -58657.659 -58657.659 294.60305 294.60305 45255.57 45255.57 2129.8415 2129.8415 Loop time of 752.037 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.899 hours/ns, 1.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 750.03 | 750.03 | 750.03 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35255 | 0.35255 | 0.35255 | 0.0 | 0.05 Output | 0.00030562 | 0.00030562 | 0.00030562 | 0.0 | 0.00 Modify | 1.4704 | 1.4704 | 1.4704 | 0.0 | 0.20 Other | | 0.1825 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519876 Ave neighs/atom = 189.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764887675869, Press = -88.1955059751374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58353.054 -58353.054 -58657.659 -58657.659 294.60305 294.60305 45255.57 45255.57 2129.8415 2129.8415 6000 -58343.312 -58343.312 -58647.512 -58647.512 294.21074 294.21074 45256.378 45256.378 2631.1156 2631.1156 Loop time of 752.911 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 209.142 hours/ns, 1.328 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 750.86 | 750.86 | 750.86 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35542 | 0.35542 | 0.35542 | 0.0 | 0.05 Output | 0.00024334 | 0.00024334 | 0.00024334 | 0.0 | 0.00 Modify | 1.513 | 1.513 | 1.513 | 0.0 | 0.20 Other | | 0.1843 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519924 Ave neighs/atom = 189.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778595402656, Press = -82.2534987908508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58343.312 -58343.312 -58647.512 -58647.512 294.21074 294.21074 45256.378 45256.378 2631.1156 2631.1156 7000 -58354.548 -58354.548 -58652.877 -58652.877 288.53297 288.53297 45296.748 45296.748 -1731.7286 -1731.7286 Loop time of 755.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 209.942 hours/ns, 1.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.72 | 753.72 | 753.72 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35611 | 0.35611 | 0.35611 | 0.0 | 0.05 Output | 0.0002361 | 0.0002361 | 0.0002361 | 0.0 | 0.00 Modify | 1.5301 | 1.5301 | 1.5301 | 0.0 | 0.20 Other | | 0.1845 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519876 Ave neighs/atom = 189.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980364431669, Press = -58.88032402448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58354.548 -58354.548 -58652.877 -58652.877 288.53297 288.53297 45296.748 45296.748 -1731.7286 -1731.7286 8000 -58345.16 -58345.16 -58649.521 -58649.521 294.36698 294.36698 45304.359 45304.359 -2065.1218 -2065.1218 Loop time of 755.274 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 209.798 hours/ns, 1.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.22 | 753.22 | 753.22 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35432 | 0.35432 | 0.35432 | 0.0 | 0.05 Output | 0.00023581 | 0.00023581 | 0.00023581 | 0.0 | 0.00 Modify | 1.5122 | 1.5122 | 1.5122 | 0.0 | 0.20 Other | | 0.1836 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519860 Ave neighs/atom = 189.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.104942194279, Press = -10.6753777404549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58345.16 -58345.16 -58649.521 -58649.521 294.36698 294.36698 45304.359 45304.359 -2065.1218 -2065.1218 9000 -58350.582 -58350.582 -58655.273 -58655.273 294.68621 294.68621 45285.18 45285.18 -620.77118 -620.77118 Loop time of 749.316 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.143 hours/ns, 1.335 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.27 | 747.27 | 747.27 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35554 | 0.35554 | 0.35554 | 0.0 | 0.05 Output | 0.00031181 | 0.00031181 | 0.00031181 | 0.0 | 0.00 Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 0.20 Other | | 0.1836 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.026816797552, Press = -0.430342934027519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58350.582 -58350.582 -58655.273 -58655.273 294.68621 294.68621 45285.18 45285.18 -620.77118 -620.77118 10000 -58352.017 -58352.017 -58651.713 -58651.713 289.85415 289.85415 45267.111 45267.111 1315.812 1315.812 Loop time of 746.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.377 hours/ns, 1.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.53 | 744.53 | 744.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34893 | 0.34893 | 0.34893 | 0.0 | 0.05 Output | 0.00029199 | 0.00029199 | 0.00029199 | 0.0 | 0.00 Modify | 1.4936 | 1.4936 | 1.4936 | 0.0 | 0.20 Other | | 0.1811 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12593317678, Press = 9.6237551612967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.252 253.252 45239.164 45239.164 -187.20543 -187.20543 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19527 255.19527 45253.906 45253.906 -1158.3798 -1158.3798 Loop time of 747.821 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.728 hours/ns, 1.337 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 745.78 | 745.78 | 745.78 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35828 | 0.35828 | 0.35828 | 0.0 | 0.05 Output | 0.00024272 | 0.00024272 | 0.00024272 | 0.0 | 0.00 Modify | 1.5018 | 1.5018 | 1.5018 | 0.0 | 0.20 Other | | 0.1807 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.108392450639, Press = 0.496878045115741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19527 255.19527 45253.906 45253.906 -1158.3798 -1158.3798 12000 -58434.499 -58434.499 -58695.488 -58695.488 252.41931 252.41931 45212.88 45212.88 2451.5242 2451.5242 Loop time of 746.387 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.330 hours/ns, 1.340 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.36 | 744.36 | 744.36 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35929 | 0.35929 | 0.35929 | 0.0 | 0.05 Output | 0.00024621 | 0.00024621 | 0.00024621 | 0.0 | 0.00 Modify | 1.4871 | 1.4871 | 1.4871 | 0.0 | 0.20 Other | | 0.1807 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225215053373, Press = 2.34298041368551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58434.499 -58434.499 -58695.488 -58695.488 252.41931 252.41931 45212.88 45212.88 2451.5242 2451.5242 13000 -58434.278 -58434.278 -58695.643 -58695.643 252.78252 252.78252 45244.055 45244.055 -605.39618 -605.39618 Loop time of 744.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 206.849 hours/ns, 1.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 742.62 | 742.62 | 742.62 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36081 | 0.36081 | 0.36081 | 0.0 | 0.05 Output | 0.00023948 | 0.00023948 | 0.00023948 | 0.0 | 0.00 Modify | 1.4912 | 1.4912 | 1.4912 | 0.0 | 0.20 Other | | 0.1805 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.299119294081, Press = 11.3914837208933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.278 -58434.278 -58695.643 -58695.643 252.78252 252.78252 45244.055 45244.055 -605.39618 -605.39618 14000 -58431.342 -58431.342 -58694.177 -58694.177 254.20419 254.20419 45265.645 45265.645 -2512.8832 -2512.8832 Loop time of 742.601 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 206.278 hours/ns, 1.347 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.61 | 740.61 | 740.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35484 | 0.35484 | 0.35484 | 0.0 | 0.05 Output | 0.00023759 | 0.00023759 | 0.00023759 | 0.0 | 0.00 Modify | 1.4557 | 1.4557 | 1.4557 | 0.0 | 0.20 Other | | 0.1776 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273774109351, Press = -2.03747370225745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58431.342 -58431.342 -58694.177 -58694.177 254.20419 254.20419 45265.645 45265.645 -2512.8832 -2512.8832 15000 -58435.026 -58435.026 -58696.843 -58696.843 253.21956 253.21956 45212.585 45212.585 2432.8524 2432.8524 Loop time of 746.975 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.493 hours/ns, 1.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.95 | 744.95 | 744.95 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35839 | 0.35839 | 0.35839 | 0.0 | 0.05 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 1.4839 | 1.4839 | 1.4839 | 0.0 | 0.20 Other | | 0.1797 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.258165465461, Press = 0.679496144782091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58435.026 -58435.026 -58696.843 -58696.843 253.21956 253.21956 45212.585 45212.585 2432.8524 2432.8524 16000 -58432.339 -58432.339 -58691.823 -58691.823 250.96337 250.96337 45241.422 45241.422 -115.54011 -115.54011 Loop time of 749.922 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.312 hours/ns, 1.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.87 | 747.87 | 747.87 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36362 | 0.36362 | 0.36362 | 0.0 | 0.05 Output | 0.00023815 | 0.00023815 | 0.00023815 | 0.0 | 0.00 Modify | 1.5052 | 1.5052 | 1.5052 | 0.0 | 0.20 Other | | 0.1813 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.355106078313, Press = 7.16706510443718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58432.339 -58432.339 -58691.823 -58691.823 250.96337 250.96337 45241.422 45241.422 -115.54011 -115.54011 17000 -58429.045 -58429.045 -58697.415 -58697.415 259.55786 259.55786 45260.634 45260.634 -2155.4201 -2155.4201 Loop time of 745.694 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.137 hours/ns, 1.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.68 | 743.68 | 743.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36028 | 0.36028 | 0.36028 | 0.0 | 0.05 Output | 0.00030887 | 0.00030887 | 0.00030887 | 0.0 | 0.00 Modify | 1.4717 | 1.4717 | 1.4717 | 0.0 | 0.20 Other | | 0.1794 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519872 Ave neighs/atom = 189.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091133494211, Press = -5.44640633317313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58351.092 -58351.092 -58653.365 -58653.365 292.34695 292.34695 45274.317 45274.317 457.93422 457.93422 18000 -58346.861 -58346.861 -58653.035 -58653.035 296.12049 296.12049 45294.039 45294.039 -1329.2981 -1329.2981 Loop time of 738.735 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.204 hours/ns, 1.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 736.73 | 736.73 | 736.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35085 | 0.35085 | 0.35085 | 0.0 | 0.05 Output | 0.00024057 | 0.00024057 | 0.00024057 | 0.0 | 0.00 Modify | 1.4792 | 1.4792 | 1.4792 | 0.0 | 0.20 Other | | 0.179 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 189.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.205867931793, Press = -4.7378758581155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58346.861 -58346.861 -58653.035 -58653.035 296.12049 296.12049 45294.039 45294.039 -1329.2981 -1329.2981 19000 -58345.81 -58345.81 -58648.57 -58648.57 292.81824 292.81824 45312.403 45312.403 -2810.8014 -2810.8014 Loop time of 751.964 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.879 hours/ns, 1.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 749.93 | 749.93 | 749.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35295 | 0.35295 | 0.35295 | 0.0 | 0.05 Output | 0.00031808 | 0.00031808 | 0.00031808 | 0.0 | 0.00 Modify | 1.5033 | 1.5033 | 1.5033 | 0.0 | 0.20 Other | | 0.1813 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 189.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.219533409728, Press = -0.321970347294614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58345.81 -58345.81 -58648.57 -58648.57 292.81824 292.81824 45312.403 45312.403 -2810.8014 -2810.8014 20000 -58350.638 -58350.638 -58652.697 -58652.697 292.13986 292.13986 45276.114 45276.114 332.82235 332.82235 Loop time of 751.978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.883 hours/ns, 1.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 749.93 | 749.93 | 749.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35417 | 0.35417 | 0.35417 | 0.0 | 0.05 Output | 0.00028723 | 0.00028723 | 0.00028723 | 0.0 | 0.00 Modify | 1.515 | 1.515 | 1.515 | 0.0 | 0.20 Other | | 0.1815 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519834 Ave neighs/atom = 189.97925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.309045501922, Press = 5.4378053017307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20p : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.676 -58388.676 -58677.4 -58677.4 279.24329 279.24329 45267.15 45267.15 -874.95667 -874.95667 21000 -58393.916 -58393.916 -58674.01 -58674.01 270.89569 270.89569 45277.214 45277.214 -1775.4119 -1775.4119 Loop time of 755.245 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 209.790 hours/ns, 1.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.19 | 753.19 | 753.19 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35604 | 0.35604 | 0.35604 | 0.0 | 0.05 Output | 0.00026228 | 0.00026228 | 0.00026228 | 0.0 | 0.00 Modify | 1.5178 | 1.5178 | 1.5178 | 0.0 | 0.20 Other | | 0.181 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519932 Ave neighs/atom = 189.9915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156778950202, Press = 5.00932679607521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58393.916 -58393.916 -58674.01 -58674.01 270.89569 270.89569 45277.214 45277.214 -1775.4119 -1775.4119 22000 -58379.783 -58379.783 -58665.674 -58665.674 276.50332 276.50332 45286.22 45286.22 -2015.5114 -2015.5114 Loop time of 749.852 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.292 hours/ns, 1.334 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.81 | 747.81 | 747.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35338 | 0.35338 | 0.35338 | 0.0 | 0.05 Output | 0.00024273 | 0.00024273 | 0.00024273 | 0.0 | 0.00 Modify | 1.505 | 1.505 | 1.505 | 0.0 | 0.20 Other | | 0.1815 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5199e+06 ave 1.5199e+06 max 1.5199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519902 Ave neighs/atom = 189.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176313856378, Press = 2.60958807609077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58379.783 -58379.783 -58665.674 -58665.674 276.50332 276.50332 45286.22 45286.22 -2015.5114 -2015.5114 23000 -58391.254 -58391.254 -58674.321 -58674.321 273.77188 273.77188 45273.249 45273.249 -1387.7152 -1387.7152 Loop time of 754.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 209.599 hours/ns, 1.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 752.51 | 752.51 | 752.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35727 | 0.35727 | 0.35727 | 0.0 | 0.05 Output | 0.00032508 | 0.00032508 | 0.00032508 | 0.0 | 0.00 Modify | 1.5122 | 1.5122 | 1.5122 | 0.0 | 0.20 Other | | 0.1818 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519912 Ave neighs/atom = 189.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216385948621, Press = 1.27998286422894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58391.254 -58391.254 -58674.321 -58674.321 273.77188 273.77188 45273.249 45273.249 -1387.7152 -1387.7152 24000 -58388.796 -58388.796 -58676.054 -58676.054 277.82505 277.82505 45270.292 45270.292 -1029.3761 -1029.3761 Loop time of 750.917 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.588 hours/ns, 1.332 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 748.87 | 748.87 | 748.87 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35213 | 0.35213 | 0.35213 | 0.0 | 0.05 Output | 0.0002341 | 0.0002341 | 0.0002341 | 0.0 | 0.00 Modify | 1.5095 | 1.5095 | 1.5095 | 0.0 | 0.20 Other | | 0.1835 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519938 Ave neighs/atom = 189.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236815900591, Press = 0.985801451903587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58388.796 -58388.796 -58676.054 -58676.054 277.82505 277.82505 45270.292 45270.292 -1029.3761 -1029.3761 25000 -58389.148 -58389.148 -58673.538 -58673.538 275.05166 275.05166 45267.743 45267.743 -698.99148 -698.99148 Loop time of 733.904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.862 hours/ns, 1.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.91 | 731.91 | 731.91 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34676 | 0.34676 | 0.34676 | 0.0 | 0.05 Output | 0.00028607 | 0.00028607 | 0.00028607 | 0.0 | 0.00 Modify | 1.4683 | 1.4683 | 1.4683 | 0.0 | 0.20 Other | | 0.1783 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236788094327, Press = 0.837540527218074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58389.148 -58389.148 -58673.538 -58673.538 275.05166 275.05166 45267.743 45267.743 -698.99148 -698.99148 26000 -58391.363 -58391.363 -58672.241 -58672.241 271.6552 271.6552 45263.69 45263.69 -288.583 -288.583 Loop time of 751.734 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.815 hours/ns, 1.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 749.67 | 749.67 | 749.67 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35645 | 0.35645 | 0.35645 | 0.0 | 0.05 Output | 0.00036059 | 0.00036059 | 0.00036059 | 0.0 | 0.00 Modify | 1.5194 | 1.5194 | 1.5194 | 0.0 | 0.20 Other | | 0.1835 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519924 Ave neighs/atom = 189.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298701020059, Press = 0.467477423651251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58391.363 -58391.363 -58672.241 -58672.241 271.6552 271.6552 45263.69 45263.69 -288.583 -288.583 27000 -58390.758 -58390.758 -58672.323 -58672.323 272.31904 272.31904 45259.18 45259.18 70.336991 70.336991 Loop time of 759.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 211.076 hours/ns, 1.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 757.82 | 757.82 | 757.82 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35465 | 0.35465 | 0.35465 | 0.0 | 0.05 Output | 0.00023806 | 0.00023806 | 0.00023806 | 0.0 | 0.00 Modify | 1.5146 | 1.5146 | 1.5146 | 0.0 | 0.20 Other | | 0.1823 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318886949887, Press = 0.567252559414532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, binsze = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58297.772 -58297.772 -58625.44 -58625.44 316.90854 316.90854 45300.823 45300.823 505.86943 505.86943 28000 -58311.081 -58311.081 -58629.852 -58629.852 308.30287 308.30287 45302.81 45302.81 -179.76444 -179.76444 Loop time of 743.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 206.625 hours/ns, 1.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.83 | 741.83 | 741.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34936 | 0.34936 | 0.34936 | 0.0 | 0.05 Output | 0.00029186 | 0.00029186 | 0.00029186 | 0.0 | 0.00 Modify | 1.4881 | 1.4881 | 1.4881 | 0.0 | 0.20 Other | | 0.1807 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519800 Ave neighs/atom = 189.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01630397654, Press = -2.21089852138175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58311.081 -58311.081 -58629.852 -58629.852 308.30287 308.30287 45302.81 45302.81 -179.76444 -179.76444 29000 -58304.532 -58304.532 -58632.811 -58632.811 317.49909 317.49909 45298.382 45298.382 258.3588 258.3588 Loop time of 749.616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.227 hours/ns, 1.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.57 | 747.57 | 747.57 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35568 | 0.35568 | 0.35568 | 0.0 | 0.05 Output | 0.00023415 | 0.00023415 | 0.00023415 | 0.0 | 0.00 Modify | 1.506 | 1.506 | 1.506 | 0.0 | 0.20 Other | | 0.1838 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049016306005, Press = -2.07356077308944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58304.532 -58304.532 -58632.811 -58632.811 317.49909 317.49909 45298.382 45298.382 258.3588 258.3588 30000 -58309.611 -58309.611 -58628.848 -58628.848 308.75412 308.75412 45312.001 45312.001 -921.65513 -921.65513 Loop time of 732.176 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.382 hours/ns, 1.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 730.22 | 730.22 | 730.22 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3422 | 0.3422 | 0.3422 | 0.0 | 0.05 Output | 0.00032508 | 0.00032508 | 0.00032508 | 0.0 | 0.00 Modify | 1.4397 | 1.4397 | 1.4397 | 0.0 | 0.20 Other | | 0.1784 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 189.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10108520467, Press = -2.60660449066398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58309.611 -58309.611 -58628.848 -58628.848 308.75412 308.75412 45312.001 45312.001 -921.65513 -921.65513 31000 -58301.896 -58301.896 -58629.742 -58629.742 317.08081 317.08081 45285.645 45285.645 1626.4056 1626.4056 Loop time of 752.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.989 hours/ns, 1.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 750.31 | 750.31 | 750.31 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35331 | 0.35331 | 0.35331 | 0.0 | 0.05 Output | 0.00032988 | 0.00032988 | 0.00032988 | 0.0 | 0.00 Modify | 1.5141 | 1.5141 | 1.5141 | 0.0 | 0.20 Other | | 0.1847 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519796 Ave neighs/atom = 189.9745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.094978686783, Press = -0.404994461741755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58301.896 -58301.896 -58629.742 -58629.742 317.08081 317.08081 45285.645 45285.645 1626.4056 1626.4056 32000 -58307.614 -58307.614 -58631.923 -58631.923 313.66006 313.66006 45312.317 45312.317 -1059.7372 -1059.7372 Loop time of 755.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 209.841 hours/ns, 1.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.39 | 753.39 | 753.39 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35319 | 0.35319 | 0.35319 | 0.0 | 0.05 Output | 0.00023637 | 0.00023637 | 0.00023637 | 0.0 | 0.00 Modify | 1.5054 | 1.5054 | 1.5054 | 0.0 | 0.20 Other | | 0.1822 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519842 Ave neighs/atom = 189.98025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145115565944, Press = -4.32333035685682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58307.614 -58307.614 -58631.923 -58631.923 313.66006 313.66006 45312.317 45312.317 -1059.7372 -1059.7372 33000 -58300.838 -58300.838 -58629.218 -58629.218 317.59713 317.59713 45313.138 45313.138 -900.20266 -900.20266 Loop time of 749.247 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.124 hours/ns, 1.335 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.21 | 747.21 | 747.21 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35321 | 0.35321 | 0.35321 | 0.0 | 0.05 Output | 0.00023793 | 0.00023793 | 0.00023793 | 0.0 | 0.00 Modify | 1.4971 | 1.4971 | 1.4971 | 0.0 | 0.20 Other | | 0.1834 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519802 Ave neighs/atom = 189.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164775225253, Press = 1.08581080846743 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58300.838 -58300.838 -58629.218 -58629.218 317.59713 317.59713 45313.138 45313.138 -900.20266 -900.20266 34000 -58307.819 -58307.819 -58629.849 -58629.849 311.45542 311.45542 45268.451 45268.451 3180.2327 3180.2327 Loop time of 750.024 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.340 hours/ns, 1.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 748 | 748 | 748 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34973 | 0.34973 | 0.34973 | 0.0 | 0.05 Output | 0.00023761 | 0.00023761 | 0.00023761 | 0.0 | 0.00 Modify | 1.4958 | 1.4958 | 1.4958 | 0.0 | 0.20 Other | | 0.1824 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 189.982 Neighbor list builds = 0 Dangerous builds = 0 flagress = 2.08154436722808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58432.899 -58432.899 -58696.615 -58696.615 255.05661 255.05661 45248.906 45248.906 -965.90145 -965.90145 35000 -58426.885 -58426.885 -58692.566 -58692.566 256.9571 256.9571 45255.556 45255.556 -1365.0064 -1365.0064 Loop time of 742.531 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 206.259 hours/ns, 1.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.51 | 740.51 | 740.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35835 | 0.35835 | 0.35835 | 0.0 | 0.05 Output | 0.0002413 | 0.0002413 | 0.0002413 | 0.0 | 0.00 Modify | 1.4794 | 1.4794 | 1.4794 | 0.0 | 0.20 Other | | 0.1788 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519930 Ave neighs/atom = 189.99125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470963636494, Press = -0.96125443152489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58426.885 -58426.885 -58692.566 -58692.566 256.9571 256.9571 45255.556 45255.556 -1365.0064 -1365.0064 36000 -58432.856 -58432.856 -58694.694 -58694.694 253.23951 253.23951 45163.57 45163.57 7402.6445 7402.6445 Loop time of 746.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.381 hours/ns, 1.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.54 | 744.54 | 744.54 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36036 | 0.36036 | 0.36036 | 0.0 | 0.05 Output | 0.00023756 | 0.00023756 | 0.00023756 | 0.0 | 0.00 Modify | 1.4934 | 1.4934 | 1.4934 | 0.0 | 0.20 Other | | 0.1809 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473376168495, Press = 1.95372817694243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58432.856 -58432.856 -58694.694 -58694.694 253.23951 253.23951 45163.57 45163.57 7402.6445 7402.6445 37000 -58429.195 -58429.195 -58689.75 -58689.75 251.99956 251.99956 45264.999 45264.999 -2202.7754 -2202.7754 Loop time of 738.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.187 hours/ns, 1.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 736.65 | 736.65 | 736.65 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35795 | 0.35795 | 0.35795 | 0.0 | 0.05 Output | 0.00023636 | 0.00023636 | 0.00023636 | 0.0 | 0.00 Modify | 1.483 | 1.483 | 1.483 | 0.0 | 0.20 Other | | 0.1796 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519982 Ave neighs/atom = 189.99775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.504232837852, Press = 3.10389282468771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58429.195 -58429.195 -58689.75 -58689.75 251.99956 251.99956 45264.999 45264.999 -2202.7754 -2202.7754 38000 -58432.149 -58432.149 -58695.788 -58695.788 254.98178 254.98178 45250.18 45250.18 -1086.7433 -1086.7433 Loop time of 739.303 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.362 hours/ns, 1.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 737.28 | 737.28 | 737.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3591 | 0.3591 | 0.3591 | 0.0 | 0.05 Output | 0.0005314 | 0.0005314 | 0.0005314 | 0.0 | 0.00 Modify | 1.4803 | 1.4803 | 1.4803 | 0.0 | 0.20 Other | | 0.1792 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.49182012293, Press = -0.499957668251435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58432.149 -58432.149 -58695.788 -58695.788 254.98178 254.98178 45250.18 45250.18 -1086.7433 -1086.7433 39000 -58438.64 -58438.64 -58698.919 -58698.919 251.73216 251.73216 45217.86 45217.86 1712.5005 1712.5005 Loop time of 745.097 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 206.971 hours/ns, 1.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.09 | 743.09 | 743.09 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3565 | 0.3565 | 0.3565 | 0.0 | 0.05 Output | 0.00024244 | 0.00024244 | 0.00024244 | 0.0 | 0.00 Modify | 1.4712 | 1.4712 | 1.4712 | 0.0 | 0.20 Other | | 0.1794 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465688491834, Press = 1.29748608831954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58438.64 -58438.64 -58698.919 -58698.919 251.73216 251.73216 45217.86 45217.86 1712.5005 1712.5005 40000 -58430.561 -58430.561 -58691.444 -58691.444 252.31693 252.31693 45251.023 45251.023 -900.72846 -900.72846 Loop time of 740.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.742 hours/ns, 1.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.67 | 738.67 | 738.67 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35533 | 0.35533 | 0.35533 | 0.0 | 0.05 Output | 0.00023474 | 0.00023474 | 0.00023474 | 0.0 | 0.00 Modify | 1.4631 | 1.4631 | 1.4631 | 0.0 | 0.20 Other | | 0.1788 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445049509061, Press = 1.66962219378361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58430.561 -58430.561 -58691.444 -58691.444 252.31693 252.31693 45251.023 45251.023 -900.72846 -900.72846 41000 -58437.64 -58437.64 -58696.359 -58696.359 250.22412 250.22412 45241.779 45241.779 -442.54662 -442.54662 Loop time of 733.419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.728 hours/ns, 1.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.43 | 731.43 | 731.43 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35362 | 0.35362 | 0.35362 | 0.0 | 0.05 Output | 0.0002371 | 0.0002371 | 0.0002371 | 0.0 | 0.00 Modify | 1.457 | 1.457 | 1.457 | 0.0 | 0.20 Other | | 0.1774 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405859627814, Press = -0.225066111370589 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58437.64 -58437.64 -58696.359 -58696.359 250.22412 250.22412 45241.779 45241.779 -442.54662 -442.54662 42000 -58430.49 -58430.49 -58693.781 -58693.781 254.64557 254.64557 45203.438 45203.438 3563.0003 3563.0003 Loop time of 730.553 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 202.931 hours/ns, 1.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.57 | 728.57 | 728.57 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35406 | 0.35406 | 0.35406 | 0.0 | 0.05 Output | 0.00028572 | 0.00028572 | 0.00028572 | 0.0 | 0.00 Modify | 1.4509 | 1.4509 | 1.4509 | 0.0 | 0.20 Other | | 0.1762 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519984 Ave neighs/atom = 189.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37331153968, Press = 1.97232778547997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58430.49 -58430.49 -58693.781 -58693.781 254.64557 254.64557 45203.438 45203.438 3563.0003 3563.0003 43000 -58430.048 -58430.048 -58692.943 -58692.943 254.26255 254.26255 45277.818 45277.818 -3553.7846 -3553.7846 Loop time of 728.696 on 1 procs for 1000 steps with 8000 atoms Performance: 0.119 ns/day, 202.416 hours/ns, 1.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.7 | 726.7 | 726.7 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35543 | 0.35543 | 0.35543 | 0.0 | 0.05 Output | 0.00024155 | 0.00024155 | 0.00024155 | 0.0 | 0.00 Modify | 1.4583 | 1.4583 | 1.4583 | 0.0 | 0.20 Other | | 0.1785 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354028799575, Press = 2.39025917554625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58430.048 -58430.048 -58692.943 -58692.943 254.26255 254.26255 45277.818 45277.818 -3553.7846 -3553.7846 44000 -58434.392 -58434.392 -58696.825 -58696.825 253.81459 253.81459 45241.285 45241.285 -358.05823 -358.05823 Loop time of 739.124 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.312 hours/ns, 1.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 737.1 | 737.1 | 737.1 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35726 | 0.35726 | 0.35726 | 0.0 | 0.05 Output | 0.00028403 | 0.00028403 | 0.00028403 | 0.0 | 0.00 Modify | 1.4815 | 1.4815 | 1.4815 | 0.0 | 0.20 Other | | 0.181 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35452358932, Press = -0.285938937544416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58434.392 -58434.392 -58696.825 -58696.825 253.81459 253.81459 45241.285 45241.285 -358.05823 -358.05823 45000 -58429.989 -58429.989 -58690.236 -58690.236 251.70146 251.70146 45225.503 45225.503 1588.4963 1588.4963 Loop time of 740.492 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.692 hours/ns, 1.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.48 | 738.48 | 738.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35629 | 0.35629 | 0.35629 | 0.0 | 0.05 Output | 0.00023656 | 0.00023656 | 0.00023656 | 0.0 | 0.00 Modify | 1.473 | 1.473 | 1.473 | 0.0 | 0.20 Other | | 0.1787 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347368963077, Press = 1.32829963624881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58429.989 -58429.989 -58690.236 -58690.236 251.70146 251.70146 45225.503 45225.503 1588.4963 1588.4963 46000 -58434.115 -58434.115 -58692.841 -58692.841 250.23006 250.23006 45253.504 45253.504 -1311.6542 -1311.6542 Loop time of 747.789 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.719 hours/ns, 1.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 745.76 | 745.76 | 745.76 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35838 | 0.35838 | 0.35838 | 0.0 | 0.05 Output | 0.00023487 | 0.00023487 | 0.00023487 | 0.0 | 0.00 Modify | 1.4866 | 1.4866 | 1.4866 | 0.0 | 0.20 Other | | 0.1802 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.313384284741, Press = 1.36369968444459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58434.115 -58434.115 -58692.841 -58692.841 250.23006 250.23006 45253.504 45253.504 -1311.6542 -1311.6542 47000 -58433.334 -58433.334 -58697.851 -58697.851 255.83045 255.83045 45240.877 45240.877 -275.00097 -275.00097 Loop time of 745.038 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 206.955 hours/ns, 1.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.02 | 743.02 | 743.02 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35853 | 0.35853 | 0.35853 | 0.0 | 0.05 Output | 0.00028818 | 0.00028818 | 0.00028818 | 0.0 | 0.00 Modify | 1.4775 | 1.4775 | 1.4775 | 0.0 | 0.20 Other | | 0.179 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312277136505, Press = -0.545902315612481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58433.334 -58433.334 -58697.851 -58697.851 255.83045 255.83045 45240.877 45240.877 -275.00097 -275.00097 48000 -58426.772 -58426.772 -58692.162 -58692.162 256.67526 256.67526 45202.004 45202.004 3893.3018 3893.3018 Loop time of 745.805 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.168 hours/ns, 1.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.76 | 743.76 | 743.76 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36151 | 0.36151 | 0.36151 | 0.0 | 0.05 Output | 0.00023597 | 0.00023597 | 0.00023597 | 0.0 | 0.00 Modify | 1.5006 | 1.5006 | 1.5006 | 0.0 | 0.20 Other | | 0.1803 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519962 Ave neighs/atom = 189.99525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326166650117, Press = 2.04341022698167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58426.772 -58426.772 -58692.162 -58692.162 256.67526 256.67526 45202.004 45202.004 3893.3018 3893.3018 49000 -58436.887 -58436.887 -58698.188 -58698.188 252.72099 252.72099 45270.428 45270.428 -3296.6965 -3296.6965 Loop time of 745.511 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.086 hours/ns, 1.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.5 | 743.5 | 743.5 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3569 | 0.3569 | 0.3569 | 0.0 | 0.05 Output | 0.0002919 | 0.0002919 | 0.0002919 | 0.0 | 0.00 Modify | 1.4708 | 1.4708 | 1.4708 | 0.0 | 0.20 Other | | 0.1779 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329772154171, Press = 1.80484112620222 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58436.887 -58436.887 -58698.188 -58698.188 252.72099 252.72099 45270.428 45270.428 -3296.6965 -3296.6965 50000 -58429.306 -58429.306 -58692.791 -58692.791 254.83326 254.83326 45241.589 45241.589 -28.195835 -28.195835 Loop time of 752.962 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 209.156 hours/ns, 1.328 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 750.94 | 750.94 | 750.94 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35907 | 0.35907 | 0.35907 | 0.0 | 0.05 Output | 0.00028767 | 0.00028767 | 0.00028767 | 0.0 | 0.00 Modify | 1.487 | 1.487 | 1.487 | 0.0 | 0.20 Other | | 0.179 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.9965 Neighbor list builds = 0 Dangerous builds = 0 45239.670620237 LAMMPS calculation completed